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CAS 5968-70-7 3-ACETYL-BETA-BOSWELLIC ACID molecular structure lightbox
CAS RN: 5968-70-7

3-ACETYL-BETA-BOSWELLIC ACID

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  • Product code: starshine_CAS5968-70-7
  • Purity/Analytical Methods: >99.0%
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5968-70-7 / 3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-carboxylic acid

Standard CAS: 5968-70-7 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
5968-70-7
Multi CAS
Yes
Molecular Formula
C32H50O4
Molecular Weight
498.700000
Exact Mass
498.370910
InChI
InChI=1S/C32H50O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9,19-20,23-26H,10-18H2,1-8H3,(H,34,35)/t19-,20+,23-,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
InChIKey
YJBVHJIKNLBFDX-MQURJEHKSA-N

Physical Properties

Melting Point
273 - 275 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.88
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
142.16
TPSA
63.6

LogP / Solubility

WLOGP
7.66
MLOGP
6.78
XLogP3
8.3
Consensus LogP
7.58
Log S (ESOL)
-7.63
Class (ESOL)
Insoluble
Log S (Ali)
-9.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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